methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate

C17H22O4 — CID 53387488

IUPACmethyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
SMILESCCCCCC#C[C@@H](O)[C@@](O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C17H22O4/c1-3-4-5-6-10-13-15(18)17(20,16(19)21-2)14-11-8-7-9-12-14/h7-9,11-12,15,18,20H,3-6H2,1-2H3/t15-,17-/m1/s1
InChIKeyLRMIWHXXOMFMEZ-NVXWUHKLSA-N
MW290.36 g/mol
LogP1.99
Rot. Bonds6

About methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate

methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate (PubChem CID 53387488) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
PubChem CID53387488
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate
SMILESCCCCCC#C[C@@H](O)[C@@](O)(C(=O)OC)c1ccccc1
InChIInChI=1S/C17H22O4/c1-3-4-5-6-10-13-15(18)17(20,16(19)21-2)14-11-8-7-9-12-14/h7-9,11-12,15,18,20H,3-6H2,1-2H3/t15-,17-/m1/s1
InChIKeyLRMIWHXXOMFMEZ-NVXWUHKLSA-N
XLogP1.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate
CID 100946422
methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
2-hept-1-ynyl-2-phenylpropanedioic acid
CID 166475605
methyl (2S,3S)-3-chloro-2-hydroxy-4-methyl-2-phenylpentanoate
CID 101164311
1-phenylundec-2-yne-1,1-diol
CID 166475568
methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
(2R,3S)-2,3-dihydroxydec-4-ynoic acid
CID 163006960
2-hydroxy-2,3-diphenyloctadecanoic acid
CID 70385778
methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate
CID 141252703
methyl 2-methyl-2-phenylbutanoate
CID 562613
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
2,2-dimethylheptadec-4-yn-3-ol
CID 177304706

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate?
The IUPAC name of methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate (CID 53387488) is methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate.
What is the SMILES notation for methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate?
The canonical SMILES for methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate is CCCCCC#C[C@@H](O)[C@@](O)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate?
The InChIKey is LRMIWHXXOMFMEZ-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-4-5-6-10-13-15(18)17(20,16(19)21-2)14-11-8-7-9-12-14/h7-9,11-12,15,18,20H,3-6H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate?
methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate has a molecular weight of 290.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2,3-dihydroxy-2-phenyldec-4-ynoate is sourced from PubChem (CID 53387488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).